methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate

C24H18O7S — CID 55565542

IUPACmethyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)c1
InChIInChI=1S/C24H18O7S/c1-15-8-9-17(24(26)29-2)12-22(15)32(27,28)31-18-10-11-19-21(13-18)30-14-20(23(19)25)16-6-4-3-5-7-16/h3-14H,1-2H3
InChIKeyAPQFQYSZWKRUGN-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.32
Rot. Bonds5

About methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate

methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate (PubChem CID 55565542) has the molecular formula C24H18O7S and a molecular weight of 450.47 g/mol. Its IUPAC name is methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate
PubChem CID55565542
Molecular FormulaC24H18O7S
Molecular Weight450.47 g/mol
Exact Mass450.08
IUPAC Namemethyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)c1
InChIInChI=1S/C24H18O7S/c1-15-8-9-17(24(26)29-2)12-22(15)32(27,28)31-18-10-11-19-21(13-18)30-14-20(23(19)25)16-6-4-3-5-7-16/h3-14H,1-2H3
InChIKeyAPQFQYSZWKRUGN-UHFFFAOYSA-N
XLogP4.32
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 55598116
(4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate
CID 55509201
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate
CID 23987620
7-(1-hydroxypropan-2-yloxy)-3-phenylchromen-4-one
CID 101159250
(4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate
CID 52707236
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
(4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate
CID 8912910
(4-oxo-3-phenylchromen-7-yl) 4-[hydroxy(oxido)amino]benzoate
CID 163174040
methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate
CID 55565421
2-(4-oxo-3-phenylchromen-7-yl)oxy-N-(2,4,6-trimethylphenyl)acetamide
CID 7641806
methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 68739172

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate?
The IUPAC name of methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate (CID 55565542) is methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate.
What is the SMILES notation for methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate?
The canonical SMILES for methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)c1.
What is the InChIKey of methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate?
The InChIKey is APQFQYSZWKRUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O7S/c1-15-8-9-17(24(26)29-2)12-22(15)32(27,28)31-18-10-11-19-21(13-18)30-14-20(23(19)25)16-6-4-3-5-7-16/h3-14H,1-2H3.
What are the key properties of methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate?
methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate has a molecular weight of 450.47 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate is sourced from PubChem (CID 55565542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).